2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide

C20H21N3O3 — CID 11559383

IUPAC2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OC4CCC(O)CC4)cc3)[nH]c2c1
InChIInChI=1S/C20H21N3O3/c21-19(25)13-3-10-17-18(11-13)23-20(22-17)12-1-6-15(7-2-12)26-16-8-4-14(24)5-9-16/h1-3,6-7,10-11,14,16,24H,4-5,8-9H2,(H2,21,25)(H,22,23)
InChIKeyNMQTYYCKJZLFKI-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.01
Rot. Bonds4

About 2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide

2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11559383) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11559383
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OC4CCC(O)CC4)cc3)[nH]c2c1
InChIInChI=1S/C20H21N3O3/c21-19(25)13-3-10-17-18(11-13)23-20(22-17)12-1-6-15(7-2-12)26-16-8-4-14(24)5-9-16/h1-3,6-7,10-11,14,16,24H,4-5,8-9H2,(H2,21,25)(H,22,23)
InChIKeyNMQTYYCKJZLFKI-UHFFFAOYSA-N
XLogP3.01
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide (CID 11559383) is 2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(OC4CCC(O)CC4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is NMQTYYCKJZLFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c21-19(25)13-3-10-17-18(11-13)23-20(22-17)12-1-6-15(7-2-12)26-16-8-4-14(24)5-9-16/h1-3,6-7,10-11,14,16,24H,4-5,8-9H2,(H2,21,25)(H,22,23).
What are the key properties of 2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide?
2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxycyclohexyl)oxyphenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11559383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).